2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile

C18H16N6O — CID 167841044

IUPAC2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile
SMILESN#CC(C(=O)C1CCCn2nccc21)c1nc(N)c2ccccc2n1
InChIInChI=1S/C18H16N6O/c19-10-13(16(25)12-5-3-9-24-15(12)7-8-21-24)18-22-14-6-2-1-4-11(14)17(20)23-18/h1-2,4,6-8,12-13H,3,5,9H2,(H2,20,22,23)
InChIKeyRCMCWOKWWMVHQT-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.16
Rot. Bonds3

About 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile

2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile (PubChem CID 167841044) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile
PubChem CID167841044
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile
SMILESN#CC(C(=O)C1CCCn2nccc21)c1nc(N)c2ccccc2n1
InChIInChI=1S/C18H16N6O/c19-10-13(16(25)12-5-3-9-24-15(12)7-8-21-24)18-22-14-6-2-1-4-11(14)17(20)23-18/h1-2,4,6-8,12-13H,3,5,9H2,(H2,20,22,23)
InChIKeyRCMCWOKWWMVHQT-UHFFFAOYSA-N
XLogP2.16
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile?
The IUPAC name of 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile (CID 167841044) is 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile.
What is the SMILES notation for 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile?
The canonical SMILES for 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile is N#CC(C(=O)C1CCCn2nccc21)c1nc(N)c2ccccc2n1.
What is the InChIKey of 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile?
The InChIKey is RCMCWOKWWMVHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-10-13(16(25)12-5-3-9-24-15(12)7-8-21-24)18-22-14-6-2-1-4-11(14)17(20)23-18/h1-2,4,6-8,12-13H,3,5,9H2,(H2,20,22,23).
What are the key properties of 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile?
2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile has a molecular weight of 332.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoquinazolin-2-yl)-3-oxo-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl)propanenitrile is sourced from PubChem (CID 167841044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).